data_8ET # _chem_comp.id 8ET _chem_comp.name "~{N}-quinolin-5-ylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-01 _chem_comp.pdbx_modified_date 2018-02-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 249.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5MZL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8ET C4 C1 C 0 1 Y N N 189.882 86.428 -2.138 -1.992 1.707 -0.138 C4 8ET 1 8ET C5 C2 C 0 1 Y N N 190.782 86.351 -1.120 -3.141 2.434 -0.284 C5 8ET 2 8ET C6 C3 C 0 1 Y N N 192.117 86.097 -1.423 -4.377 1.793 -0.256 C6 8ET 3 8ET N1 N1 N 0 1 N N N 188.065 86.552 -4.383 0.311 0.066 0.177 N1 8ET 4 8ET C7 C4 C 0 1 Y N N 189.447 86.321 -4.609 -0.964 -0.498 0.187 C7 8ET 5 8ET C8 C5 C 0 1 Y N N 189.962 86.153 -5.875 -1.122 -1.859 0.350 C8 8ET 6 8ET N2 N2 N 0 1 Y N N 183.433 87.422 -5.278 4.152 1.681 0.489 N2 8ET 7 8ET C9 C6 C 0 1 N N N 187.177 87.064 -5.270 1.376 -0.681 -0.174 C9 8ET 8 8ET C10 C7 C 0 1 Y N N 185.775 87.209 -4.772 2.740 -0.121 -0.067 C10 8ET 9 8ET C11 C8 C 0 1 Y N N 185.485 87.312 -3.419 3.854 -0.887 -0.428 C11 8ET 10 8ET C12 C9 C 0 1 Y N N 184.176 87.471 -3.008 5.109 -0.315 -0.310 C12 8ET 11 8ET C13 C10 C 0 1 Y N N 183.189 87.523 -3.967 5.221 0.982 0.156 C13 8ET 12 8ET C14 C11 C 0 1 Y N N 184.707 87.266 -5.657 2.938 1.181 0.395 C14 8ET 13 8ET O O1 O 0 1 N N N 187.476 87.392 -6.416 1.215 -1.817 -0.578 O 8ET 14 8ET C C12 C 0 1 Y N N 191.313 85.917 -6.060 -2.391 -2.428 0.362 C 8ET 15 8ET C3 C13 C 0 1 Y N N 190.312 86.252 -3.470 -2.105 0.316 0.031 C3 8ET 16 8ET N N3 N 0 1 Y N N 192.588 85.924 -2.649 -4.478 0.496 -0.092 N 8ET 17 8ET C2 C14 C 0 1 Y N N 191.689 86.002 -3.682 -3.392 -0.274 0.044 C2 8ET 18 8ET C1 C15 C 0 1 Y N N 192.168 85.837 -5.002 -3.508 -1.664 0.213 C1 8ET 19 8ET H2 H1 H 0 1 N N N 188.841 86.623 -1.927 -1.025 2.187 -0.157 H2 8ET 20 8ET H3 H2 H 0 1 N N N 190.466 86.484 -0.096 -3.089 3.504 -0.420 H3 8ET 21 8ET H4 H3 H 0 1 N N N 192.816 86.037 -0.602 -5.276 2.380 -0.373 H4 8ET 22 8ET H6 H4 H 0 1 N N N 187.711 86.313 -3.479 0.431 0.997 0.423 H6 8ET 23 8ET H5 H5 H 0 1 N N N 189.306 86.206 -6.731 -0.252 -2.488 0.470 H5 8ET 24 8ET H7 H6 H 0 1 N N N 186.280 87.268 -2.690 3.738 -1.898 -0.790 H7 8ET 25 8ET H8 H7 H 0 1 N N N 183.932 87.553 -1.959 5.992 -0.876 -0.579 H8 8ET 26 8ET H9 H8 H 0 1 N N N 182.166 87.652 -3.644 6.199 1.431 0.249 H9 8ET 27 8ET H10 H9 H 0 1 N N N 184.916 87.179 -6.713 2.087 1.784 0.677 H10 8ET 28 8ET H H10 H 0 1 N N N 191.697 85.794 -7.062 -2.492 -3.496 0.491 H 8ET 29 8ET H1 H11 H 0 1 N N N 193.217 85.647 -5.173 -4.484 -2.126 0.225 H1 8ET 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8ET O C9 DOUB N N 1 8ET C C8 DOUB Y N 2 8ET C C1 SING Y N 3 8ET C8 C7 SING Y N 4 8ET C14 N2 DOUB Y N 5 8ET C14 C10 SING Y N 6 8ET N2 C13 SING Y N 7 8ET C9 C10 SING N N 8 8ET C9 N1 SING N N 9 8ET C1 C2 DOUB Y N 10 8ET C10 C11 DOUB Y N 11 8ET C7 N1 SING N N 12 8ET C7 C3 DOUB Y N 13 8ET C13 C12 DOUB Y N 14 8ET C2 C3 SING Y N 15 8ET C2 N SING Y N 16 8ET C3 C4 SING Y N 17 8ET C11 C12 SING Y N 18 8ET N C6 DOUB Y N 19 8ET C4 C5 DOUB Y N 20 8ET C6 C5 SING Y N 21 8ET C4 H2 SING N N 22 8ET C5 H3 SING N N 23 8ET C6 H4 SING N N 24 8ET N1 H6 SING N N 25 8ET C8 H5 SING N N 26 8ET C11 H7 SING N N 27 8ET C12 H8 SING N N 28 8ET C13 H9 SING N N 29 8ET C14 H10 SING N N 30 8ET C H SING N N 31 8ET C1 H1 SING N N 32 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8ET InChI InChI 1.03 "InChI=1S/C15H11N3O/c19-15(11-4-2-8-16-10-11)18-14-7-1-6-13-12(14)5-3-9-17-13/h1-10H,(H,18,19)" 8ET InChIKey InChI 1.03 OLVQCHMCFCRHSB-UHFFFAOYSA-N 8ET SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cccc2ncccc12)c3cccnc3" 8ET SMILES CACTVS 3.385 "O=C(Nc1cccc2ncccc12)c3cccnc3" 8ET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3" 8ET SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-quinolin-5-ylpyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ET "Create component" 2017-02-01 EBI 8ET "Initial release" 2018-02-14 RCSB #